ethyl 3-(5-phenylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate

C26H19NO3S — CID 139234269

IUPACethyl 3-(5-phenylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(-c3ccccc3)s2)n2ccc3ccccc3c12
InChIInChI=1S/C26H19NO3S/c1-2-30-26(29)20-16-21(27-15-14-17-8-6-7-11-19(17)24(20)27)25(28)23-13-12-22(31-23)18-9-4-3-5-10-18/h3-16H,2H2,1H3
InChIKeyTZLOCEXKWWFVRB-UHFFFAOYSA-N
MW425.51 g/mol
LogP6.23
Rot. Bonds5

About ethyl 3-(5-phenylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate

ethyl 3-(5-phenylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate (PubChem CID 139234269) has the molecular formula C26H19NO3S and a molecular weight of 425.51 g/mol. Its IUPAC name is ethyl 3-(5-phenylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(5-phenylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate
PubChem CID139234269
Molecular FormulaC26H19NO3S
Molecular Weight425.51 g/mol
Exact Mass425.11
IUPAC Nameethyl 3-(5-phenylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(-c3ccccc3)s2)n2ccc3ccccc3c12
InChIInChI=1S/C26H19NO3S/c1-2-30-26(29)20-16-21(27-15-14-17-8-6-7-11-19(17)24(20)27)25(28)23-13-12-22(31-23)18-9-4-3-5-10-18/h3-16H,2H2,1H3
InChIKeyTZLOCEXKWWFVRB-UHFFFAOYSA-N
XLogP6.23
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-phenylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate?
The IUPAC name of ethyl 3-(5-phenylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate (CID 139234269) is ethyl 3-(5-phenylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 3-(5-phenylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate?
The canonical SMILES for ethyl 3-(5-phenylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate is CCOC(=O)c1cc(C(=O)c2ccc(-c3ccccc3)s2)n2ccc3ccccc3c12.
What is the InChIKey of ethyl 3-(5-phenylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate?
The InChIKey is TZLOCEXKWWFVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO3S/c1-2-30-26(29)20-16-21(27-15-14-17-8-6-7-11-19(17)24(20)27)25(28)23-13-12-22(31-23)18-9-4-3-5-10-18/h3-16H,2H2,1H3.
What are the key properties of ethyl 3-(5-phenylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate?
ethyl 3-(5-phenylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate has a molecular weight of 425.51 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-phenylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate is sourced from PubChem (CID 139234269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).